{"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL66108", "molecule_hierarchy": {"active_chembl_id": "CHEMBL66108", "molecule_chembl_id": "CHEMBL66108", "parent_chembl_id": "CHEMBL66108"}, "molecule_properties": {"alogp": "5.98", "aromatic_rings": 1, "full_molformula": "C26H37NO2", "full_mwt": "395.59", "hba": 3, "hbd": 1, "heavy_atoms": 29, "mw_freebase": "395.59", "np_likeness_score": "0.62", "num_ro5_violations": 1, "psa": "32.70", "qed_weighted": "0.46", "ro3_pass": "N", "rtb": 7}, "molecule_structures": {"canonical_smiles": "C#CCN1CCC2=C(C1)c1c(O)cc(C(C)C(C)CCCCC)cc1OC2(C)C", "molfile": "\n RDKit 2D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 1.6917 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9750 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4042 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4042 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9750 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6917 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1167 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8292 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1167 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8292 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6917 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9792 -3.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2542 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2792 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4375 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2542 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1167 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9875 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1417 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9750 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5500 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9792 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7000 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1292 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4167 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8500 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 1 1 0\n 4 3 2 0\n 5 2 1 0\n 6 4 1 0\n 7 3 1 0\n 8 10 1 0\n 9 4 1 0\n 10 7 2 0\n 11 1 1 0\n 12 11 1 0\n 13 2 1 0\n 14 19 1 0\n 15 14 3 0\n 16 8 1 0\n 17 12 1 0\n 18 7 1 0\n 19 12 1 0\n 20 16 1 0\n 21 5 1 0\n 22 5 1 0\n 23 16 1 0\n 24 20 1 0\n 25 20 1 0\n 26 24 1 0\n 27 28 1 0\n 28 26 1 0\n 29 27 1 0\n 17 13 1 0\n 9 8 2 0\n 6 5 1 0\nM END\n> \nCHEMBL66108\n\n> \nNone", "standard_inchi": "InChI=1S/C26H37NO2/c1-7-9-10-11-18(3)19(4)20-15-23(28)25-21-17-27(13-8-2)14-12-22(21)26(5,6)29-24(25)16-20/h2,15-16,18-19,28H,7,9-14,17H2,1,3-6H3", "standard_inchi_key": "PNEYWTKVWJBOMD-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}